(1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione

C9H8O5 — CID 139537851

IUPAC(1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione
SMILESO=C1OC[C@@H]2C[C@@H]3C(=O)OC(=O)[C@@H]3[C@H]12
InChIInChI=1S/C9H8O5/c10-7-4-1-3-2-13-8(11)5(3)6(4)9(12)14-7/h3-6H,1-2H2/t3-,4-,5+,6-/m0/s1
InChIKeyXLXVNDNJXUKYIJ-AZGQCCRYSA-N
MW196.16 g/mol
LogP-0.50
Rot. Bonds

About (1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione

(1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione (PubChem CID 139537851) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is (1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione.

Molecular Properties

Compound Name(1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione
PubChem CID139537851
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name(1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione
SMILESO=C1OC[C@@H]2C[C@@H]3C(=O)OC(=O)[C@@H]3[C@H]12
InChIInChI=1S/C9H8O5/c10-7-4-1-3-2-13-8(11)5(3)6(4)9(12)14-7/h3-6H,1-2H2/t3-,4-,5+,6-/m0/s1
InChIKeyXLXVNDNJXUKYIJ-AZGQCCRYSA-N
XLogP-0.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione?
The IUPAC name of (1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione (CID 139537851) is (1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione.
What is the SMILES notation for (1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione?
The canonical SMILES for (1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione is O=C1OC[C@@H]2C[C@@H]3C(=O)OC(=O)[C@@H]3[C@H]12.
What is the InChIKey of (1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione?
The InChIKey is XLXVNDNJXUKYIJ-AZGQCCRYSA-N. The full InChI is InChI=1S/C9H8O5/c10-7-4-1-3-2-13-8(11)5(3)6(4)9(12)14-7/h3-6H,1-2H2/t3-,4-,5+,6-/m0/s1.
What are the key properties of (1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione?
(1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione has a molecular weight of 196.16 g/mol, XLogP of -0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione is sourced from PubChem (CID 139537851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).